Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations

The product distribution and organic sulfur removal during direct pyrolysis and hydropyrolysis of oil shale kerogen were investigated via reactive molecular dynamics (RMD) simulations with reactive force field (ReaxFF). Two structural models for direct pyrolysis and hydropyrolysis of kerogen were constructed about kerogen extracted from Longkou oil shale to investigate the impact of H2 at different temperatures on the product distribution and reaction processes of oil shale. The experimental results show that hydropyrolysis could increase light shale oil (the most important product in shale oil industry), and improve the removal rate of organic sulfur simultaneously. It was found that comparing to the direct pyrolysis, hydropyrolysis can provide more H free radicals to participate in the reaction and therefore promoting the pyrolytic reaction of kerogen. In addition, hydropyrolysis greatly promoted the desulfurization due to the contribution to the production of H2O molecules, and the transfer of sulfur to the gas products requires the participation of H2O molecules. This work is an intensive study on hydropyrolysis mechanism at different temperatures at the atomic level. These conclusions could be helpful for the clean utilization technology of oil shale industry.